5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C14H15FN2O3 — CID 18549079

IUPAC5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CC(Nc3cc(F)ccc3[N+](=O)[O-])CC2C1
InChIInChI=1S/C14H15FN2O3/c15-10-1-2-14(17(19)20)13(7-10)16-11-3-8-5-12(18)6-9(8)4-11/h1-2,7-9,11,16H,3-6H2
InChIKeyHAWZGQXVSFDOIG-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.90
Rot. Bonds3

About 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 18549079) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID18549079
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CC(Nc3cc(F)ccc3[N+](=O)[O-])CC2C1
InChIInChI=1S/C14H15FN2O3/c15-10-1-2-14(17(19)20)13(7-10)16-11-3-8-5-12(18)6-9(8)4-11/h1-2,7-9,11,16H,3-6H2
InChIKeyHAWZGQXVSFDOIG-UHFFFAOYSA-N
XLogP2.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155
N-(5-fluoro-2-nitrophenyl)spiro[4.5]decan-8-amine
CID 114817805
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 18549079) is 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1CC2CC(Nc3cc(F)ccc3[N+](=O)[O-])CC2C1.
What is the InChIKey of 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is HAWZGQXVSFDOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-10-1-2-14(17(19)20)13(7-10)16-11-3-8-5-12(18)6-9(8)4-11/h1-2,7-9,11,16H,3-6H2.
What are the key properties of 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 278.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 18549079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).